CID 167054096

C60H42O4S3 — CID 167054096

About CID 167054096

CID 167054096 (PubChem CID 167054096) has the molecular formula C60H42O4S3 and a molecular weight of 923.19 g/mol.

Molecular Properties

• Compound Name: CID 167054096
• PubChem CID: 167054096
• Molecular Formula: C60H42O4S3
• Molecular Weight: 923.19 g/mol
• Exact Mass: 922.22
• IUPAC Name: —
• SMILES: O=C1C(=Cc2cc3sc4c(c3s2)C2(CCCCC2)C2=C4C3(CCCCC3)c3cc(/C=C4/C(=O)c5cc6cc7ccccc7cc6cc5C4O)sc32)C(=O)c2cc3cc4ccccc4cc3cc21
• InChI: InChI=1S/C60H42O4S3/c61-52-41-23-35-19-31-11-3-4-12-32(31)20-36(35)24-42(41)53(62)45(52)27-39-29-47-56(65-39)49-50(59(47)15-7-1-8-16-59)58-51(60(49)17-9-2-10-18-60)57-48(67-58)30-40(66-57)28-46-54(63)43-25-37-21-33-13-5-6-14-34(33)22-38(37)26-44(43)55(46)64/h3-6,11-14,19-30,52,61H,1-2,7-10,15-18H2/b45-27+
• InChIKey: PAWKPRXFZSDYFY-ROFWENMTSA-N
• XLogP: 15.75
• TPSA: 71.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.19
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 167054096?

The IUPAC name of CID 167054096 (CID 167054096) is not available.

What is the SMILES notation for CID 167054096?

The canonical SMILES for CID 167054096 is O=C1C(=Cc2cc3sc4c(c3s2)C2(CCCCC2)C2=C4C3(CCCCC3)c3cc(/C=C4/C(=O)c5cc6cc7ccccc7cc6cc5C4O)sc32)C(=O)c2cc3cc4ccccc4cc3cc21.

What is the InChIKey of CID 167054096?

The InChIKey is PAWKPRXFZSDYFY-ROFWENMTSA-N. The full InChI is InChI=1S/C60H42O4S3/c61-52-41-23-35-19-31-11-3-4-12-32(31)20-36(35)24-42(41)53(62)45(52)27-39-29-47-56(65-39)49-50(59(47)15-7-1-8-16-59)58-51(60(49)17-9-2-10-18-60)57-48(67-58)30-40(66-57)28-46-54(63)43-25-37-21-33-13-5-6-14-34(33)22-38(37)26-44(43)55(46)64/h3-6,11-14,19-30,52,61H,1-2,7-10,15-18H2/b45-27+.

What are the key properties of CID 167054096?

CID 167054096 has a molecular weight of 923.19 g/mol, XLogP of 15.75, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167054096 is sourced from PubChem (CID 167054096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).